Real-space local polynomial basis for solid-state electronic-structure calculations: A finite-element approach
- Department of Physics, University of California, Davis, California 95616 (United States)
- Lawrence Livermore National Laboratory, Livermore, California 94550 (United States)
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the method is completely general and its convergence can be controlled systematically. Because the basis functions are strictly local in real space, the method allows for variable resolution in real space; produces sparse, structured matrices, enabling the effective use of iterative solution methods; and is well suited to parallel implementation. The method thus combines the significant advantages of both real-space-grid and basis-oriented approaches and so promises to be particularly well suited for large, accurate {ital ab initio} calculations. We develop the theory of our approach in detail, discuss advantages and disadvantages, and report initial results, including electronic band structures and details of the convergence of the method. {copyright} {ital 1999} {ital The American Physical Society}
- OSTI ID:
- 338705
- Journal Information:
- Physical Review, B: Condensed Matter, Vol. 59, Issue 19; Other Information: PBD: May 1999
- Country of Publication:
- United States
- Language:
- English
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